CID 5496256

Chembl120263

Structural Information

Molecular Formula
C35H52N6O10
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)CCC2=CC=CC=C2
InChI
InChI=1S/C35H52N6O10/c1-20(2)17-26(35(50)51)39-33(48)25(19-29(44)45)37-32(47)24(18-28(43)41-15-9-10-16-41)38-34(49)30(21(3)4)40-31(46)22(5)36-27(42)14-13-23-11-7-6-8-12-23/h6-8,11-12,20-22,24-26,30H,9-10,13-19H2,1-5H3,(H,36,42)(H,37,47)(H,38,49)(H,39,48)(H,40,46)(H,44,45)(H,50,51)/t22-,24-,25-,26-,30-/m0/s1
InChIKey
WIAXSKZWECGXJA-HOGRAXFGSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

716.3745 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.38178 257.4
[M+Na]+ 739.36372 255.6
[M-H]- 715.36722 262.0
[M+NH4]+ 734.40832 259.8
[M+K]+ 755.33766 251.8
[M+H-H2O]+ 699.37176 234.7
[M+HCOO]- 761.37270 260.6
[M+CH3COO]- 775.38835 292.0
[M+Na-2H]- 737.34917 287.8
[M]+ 716.37395 294.7
[M]- 716.37505 294.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.